C21H23F2N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IVDQ
FormulaC21H23F2N3O6
IUPAC InChI Key
DGBWFYUJXDSDFA-FHOOGIDHSA-N
IUPAC InChI
InChI=1S/C21H23F2N3O6/c1-3-9-4-14(9)26-6-11(20(28)29)18(27)10-5-12(22)17(19(32-2)16(10)26)25-7-13(21(30)31)24-15(23)8-25/h5-6,9,13-15,24H,3-4,7-8H2,1-2H3,(H,28,29)(H,30,31)/t9-,13-,14+,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H]1C[C@@H]1n1cc(C(=O)O)c(=O)c2c1c(OC)c(N1C[C@@H](F)N[C@H](C1)C(=O)O)c(c2)F
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID714734
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:20 (hh:mm:ss)

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